Biochar Spectral Database: $^{13}$ C NMR, $^{1}$ H NMR, IR, Raman, and XPS¶

Out[292]:
No description has been provided for this image

Table of Contents¶

  • Structure of Individual Molecules
  • Theoretical Spectra of Individual Molecules
    • $^{13}$ C NMR
    • $^{1}$ H NMR
    • Raman Spectroscopy
    • Infrared Spectroscopy
    • X-ray Photoelectron Spectroscopy C 1s
    • X-ray Photoelectron Spectroscopy O 1s
  • Experimental vs. Theoretical Spectra
    • $^{13}$ C NMR
    • $^{1}$ H NMR
    • 2D HSQC NMR
    • 2D HMBC NMR
    • Raman Spectroscopy
    • Infrared Spectroscopy
    • XPS-C 1s
    • XPS-O 1s
    • Total XPS C 1s
    • Total XPS O 1s
    • Total XPS N 1s
Back to Table of Contents

Structure of Individual Molecules¶

Structure 1¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 2¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Struture 3¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 4¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 5¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 6¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 7¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 8¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 9¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 10¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 11¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 12¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 13¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 14¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 15¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 16¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 17¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 18¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 19¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 20¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 21¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 22¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 23¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 24¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 25¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 26¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 27¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 28¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 29¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 30¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 31¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 32¶

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Theoretical Spectra of Individual Molecules¶

$^{1}$$^{3}$ C NMR¶

No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image

$^{1}$ H NMR¶

No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image

Raman Spectroscopy¶

No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image

Infrared Spectroscopy¶

No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image

X-ray Photoelectron Spectroscopy C 1s¶

No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image

X-ray Photoelectron Spectroscopy O 1s¶

No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image
No description has been provided for this image

Experimental vs. Theoretical Spectra¶

$^{13}$ C NMR¶

Contribution of individual molecules¶

No description has been provided for this image
Agreement: 95%
No description has been provided for this image

Theoretical $^{1}$ H NMR¶

No description has been provided for this image

Theoretical 2D HSQC NMR¶

No description has been provided for this image

Theoretical 2D HMBC NMR¶

No description has been provided for this image

Raman¶

Contribution of individual molecules¶

No description has been provided for this image
Agreement: 77%
No description has been provided for this image

IR¶

Contribution of individual molecules¶

No description has been provided for this image
No description has been provided for this image
Agreement DFT: 75%
Agreement MD-ReaxFF: 39%
Agreement MD-OPLS: 56%

XPS¶

C1s¶

Contribution of individual molecules¶

No description has been provided for this image

Total XPS C 1s¶

Agreement: 95%
No description has been provided for this image

O1s¶

Contribution of individual molecules¶

No description has been provided for this image

Total XPS O 1s¶

Agreement: 82%
No description has been provided for this image

Total XPS N 1s¶

Agreement: 92%
No description has been provided for this image